4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one

C12H20N2O3S — CID 91084322

IUPAC4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
SMILESCCCn1c(O)cc(SCC(NC)C(C)=O)c1O
InChIInChI=1S/C12H20N2O3S/c1-4-5-14-11(16)6-10(12(14)17)18-7-9(13-3)8(2)15/h6,9,13,16-17H,4-5,7H2,1-3H3
InChIKeyUURAIRIUGYDCGF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.58
Rot. Bonds7

About 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one

4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one (PubChem CID 91084322) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
PubChem CID91084322
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
SMILESCCCn1c(O)cc(SCC(NC)C(C)=O)c1O
InChIInChI=1S/C12H20N2O3S/c1-4-5-14-11(16)6-10(12(14)17)18-7-9(13-3)8(2)15/h6,9,13,16-17H,4-5,7H2,1-3H3
InChIKeyUURAIRIUGYDCGF-UHFFFAOYSA-N
XLogP1.58
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The IUPAC name of 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one (CID 91084322) is 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The canonical SMILES for 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one is CCCn1c(O)cc(SCC(NC)C(C)=O)c1O.
What is the InChIKey of 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The InChIKey is UURAIRIUGYDCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-5-14-11(16)6-10(12(14)17)18-7-9(13-3)8(2)15/h6,9,13,16-17H,4-5,7H2,1-3H3.
What are the key properties of 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one has a molecular weight of 272.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 91084322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).